methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate

C36H54N6O8S2 — CID 134493979

About methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate

methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate (PubChem CID 134493979) has the molecular formula C36H54N6O8S2 and a molecular weight of 763.00 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate.

Molecular Properties

• Compound Name: methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate
• PubChem CID: 134493979
• Molecular Formula: C36H54N6O8S2
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.34
• IUPAC Name: methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate
• SMILES: COC(=O)[C@@H](C)C[C@H](CCc1nccs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)C2CCC2)OC(C)=O)n1
• InChI: InChI=1S/C36H54N6O8S2/c1-21(2)27(42(6)35(46)31(24-9-8-10-24)40-33(45)28-19-49-15-14-41(28)5)18-29(50-23(4)43)34-39-26(20-52-34)32(44)38-25(17-22(3)36(47)48-7)11-12-30-37-13-16-51-30/h13,16,20-22,24-25,27-29,31H,8-12,14-15,17-19H2,1-7H3,(H,38,44)(H,40,45)/t22-,25-,27+,28+,29+,31-/m0/s1
• InChIKey: PFRLXWKINYFRPB-FNSDKPSWSA-N
• XLogP: 3.62
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate?

The IUPAC name of methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate (CID 134493979) is methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate.

What is the SMILES notation for methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate?

The canonical SMILES for methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate is COC(=O)[C@@H](C)C[C@H](CCc1nccs1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2COCCN2C)C2CCC2)OC(C)=O)n1.

What is the InChIKey of methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate?

The InChIKey is PFRLXWKINYFRPB-FNSDKPSWSA-N. The full InChI is InChI=1S/C36H54N6O8S2/c1-21(2)27(42(6)35(46)31(24-9-8-10-24)40-33(45)28-19-49-15-14-41(28)5)18-29(50-23(4)43)34-39-26(20-52-34)32(44)38-25(17-22(3)36(47)48-7)11-12-30-37-13-16-51-30/h13,16,20-22,24-25,27-29,31H,8-12,14-15,17-19H2,1-7H3,(H,38,44)(H,40,45)/t22-,25-,27+,28+,29+,31-/m0/s1.

What are the key properties of methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate?

methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate has a molecular weight of 763.00 g/mol, XLogP of 3.62, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(3R)-4-methylmorpholine-3-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-(1,3-thiazol-2-yl)hexanoate is sourced from PubChem (CID 134493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).